MassBank Record: ETS00108

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1H-Benzotriazole TP18 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00108
RECORD_TITLE: 1H-Benzotriazole TP18 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: Huntscha S, Schymanski E, Hofstetter TB, Spahr S, Hollender J, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Huntscha, S.; Hofstetter, T. B.; Schymanski, E. L.; Spahr, S.; Hollender, J. Biotransformation of Benzotriazoles: Insights from Transformation Product Identification and Compound-Specific Isotope Analysis. Environmental Science & Technology 2014, 48 (8), 4435–43. DOI:10.1021/es405694z
COMMENT: CONFIDENCE Tentative identification: molecular formula only (Level 4)
COMMENT: Source; 178m0605a_MSMS.txt

CH$NAME: 1H-Benzotriazole TP18 (Tentative)
CH$NAME: 1H-Benzotriazole Transformation Product 18 (TP18)
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C8H7N3O2
CH$EXACT_MASS: 177.053799999999995407051756046712398529052734375
CH$SMILES: N/A
CH$IUPAC: N/A
SP$SAMPLE: COMMENT 1H-BT samples collected from Duebendorf (GAZ:00113795), 4Me- and 5-Me-BT samples from Regensdorf (GAZ:00064414)
SP$SAMPLE: LOCATION GAZ:00064414; GAZ:00113795

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-8 min, 5/95 at 18-21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 178.0605
MS$FOCUSED_ION: PRECURSOR_M/Z 178.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-00di-5900000000-2b9d20c0153d6051dcd6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0377 7925.5 64
  65.0378 9525 77
  73.0112 2107.7 17
  76.0494 2087.7 17
  77.0378 19888.9 161
  79.0533 2912.2 24
  88.0208 8507 69
  91.0409 19501.5 158
  92.0488 19273.8 156
  93.0325 3423.7 28
  94.0642 7400.9 60
  95.0482 10552.6 85
  104.0487 19320 156
  105.044 13438.4 109
  106.0499 2018.9 16
  107.191 2649.9 21
  120.055 123449.9 999
  122.0591 2678.4 22
  133.0633 3901.5 32
  172.0991 2297.7 19
  178.0607 32859.3 266
//